TcB4

传统材料 TRA

MP-ID: mp-1105617 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TcB4

MP-ID

mp-1105617

Elements

Sites

Density

5.9674

g/cm³

Volume

157.21

Å³

Cell a

5.2794

Cell b

5.2794

Cell c

6.5133

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.41	4.5721	17.8	(1,0,-1,0)
23.78	3.7421	79.0	(1,0,-1,1)
27.39	3.2566	34.0	(0,0,0,2)
33.79	2.6525	14.3	(1,0,-1,2)
33.96	2.6397	100.0	(2,-1,-1,0)
39.42	2.2860	3.3	(2,0,-2,0)
41.88	2.1570	18.2	(2,0,-2,1)
44.17	2.0506	41.8	(1,1,-2,2)
44.17	2.0506	83.6	(2,-1,-1,2)
46.29	1.9612	20.7	(1,0,-1,3)
48.66	1.8711	4.8	(2,0,-2,2)
52.99	1.7281	2.8	(3,-1,-2,0)
54.97	1.6703	16.5	(3,-1,-2,1)
56.52	1.6283	10.5	(0,0,0,4)
58.64	1.5743	9.9	(2,0,-2,3)
60.34	1.5339	3.1	(1,0,-1,4)
60.67	1.5265	4.9	(3,-1,-2,2)
60.78	1.5240	31.0	(3,0,-3,0)
67.60	1.3859	19.6	(2,-1,-1,4)
67.90	1.3804	17.6	(3,0,-3,2)
69.53	1.3521	11.7	(3,-1,-2,3)
71.08	1.3263	2.0	(2,0,-2,4)
71.48	1.3198	11.0	(4,-2,-2,0)
75.96	1.2528	4.3	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

0.38458

eV/atom

Energy/atom

-10.68544

eV/atom

Energy above Hull

0.6681

eV/atom

Uncorrected Energy

-10.6854

eV/atom

Volume/atom

7.86

Å³

c/a Ratio

1.2337

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.4904

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.800

Element Family

N/A

Solute Fraction

0.200

Interstitial Fraction

0.800

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.444

Family

Binary Alloy

Matrix Element

B · 0.800

Related Tasks

Related computation task IDs (1)

aaagjdqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105617

Reference Citation

The crystal structure and related material properties of TcB4 were obtained from the Materials Project database (MP-ID: mp-1105617, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_TcB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27936275
_cell_length_b   5.27936275
_cell_length_c   6.51324674
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcB4
_chemical_formula_sum   'Tc4 B16'
_cell_volume   157.21398793
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Tc  Tc0  1  0.33333300  0.66666700  0.25000000  1.0
  Tc  Tc1  1  0.66666700  0.33333300  0.75000000  1.0
  Tc  Tc2  1  0.00000000  -0.00000000  0.25000000  1.0
  Tc  Tc3  1  0.00000000  -0.00000000  0.75000000  1.0
  B  B4  1  0.33559836  0.33560132  0.50003315  1.0
  B  B5  1  0.66439868  -0.00000296  0.50003315  1.0
  B  B6  1  0.00000296  0.66440164  0.50003315  1.0
  B  B7  1  0.66439868  0.66440164  0.50003315  1.0
  B  B8  1  0.00000296  0.33560132  0.50003315  1.0
  B  B9  1  0.33559836  -0.00000296  0.50003315  1.0
  B  B10  1  0.66439868  0.66440164  0.99996685  1.0
  B  B11  1  0.33559836  -0.00000296  0.99996685  1.0
  B  B12  1  0.00000296  0.33560132  0.99996685  1.0
  B  B13  1  0.33559836  0.33560132  0.99996685  1.0
  B  B14  1  0.00000296  0.66440164  0.99996685  1.0
  B  B15  1  0.66439868  -0.00000296  0.99996685  1.0
  B  B16  1  0.33333300  0.66666700  0.88034918  1.0
  B  B17  1  0.66666700  0.33333300  0.11962462  1.0
  B  B18  1  0.66666700  0.33333300  0.38037538  1.0
  B  B19  1  0.33333300  0.66666700  0.61965082  1.0

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